propiconazole_RS_CONF223_gas

Title:	propiconazole_RS_CONF223_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207045
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF223_gas
Cl	1.147121	-0.401278	-2.425019
Cl	5.719334	-0.412346	0.306262
O	-0.954441	-0.618503	-0.402283
O	-0.754178	0.374336	1.588555
N	-2.004187	2.031160	-0.346978
N	-2.738642	1.814051	-1.441659
N	-4.038693	2.513749	0.246638
C	-0.275731	0.387442	0.277073
C	-1.630340	-1.465426	0.516321
C	-1.127769	-0.959371	1.868835
C	-3.136507	-1.350804	0.334626
C	-0.595015	1.761292	-0.325669
C	1.236187	0.160483	0.248540
C	-3.923449	-2.430752	1.074409
C	1.936574	-0.193951	-0.903915
C	1.978013	0.356459	1.409634
C	-3.782112	-3.824151	0.474154
C	3.312380	-0.373416	-0.889611
C	3.350566	0.184687	1.447915
C	-2.797763	2.443574	0.653751
C	4.010390	-0.187426	0.289999
C	-3.948386	2.115433	-1.041106
H	-1.301047	-2.493467	0.337556
H	-1.894945	-0.948350	2.643606
H	-0.272192	-1.540789	2.232164
H	-3.362856	-1.400472	-0.733461
H	-3.464969	-0.362850	0.670485
H	-0.229983	1.819444	-1.348784
H	-0.085086	2.529708	0.257962
H	-4.978308	-2.148777	1.069226
H	-3.636832	-2.454499	2.131334
H	1.466584	0.651521	2.315292
H	-2.755180	-4.190489	0.503679
H	-4.395598	-4.547366	1.011382
H	-4.100729	-3.833456	-0.569126
H	3.830236	-0.653238	-1.795873
H	3.898034	0.340091	2.366642
H	-2.430516	2.682695	1.639185
H	-4.797719	2.055793	-1.703278

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.726261
Cl2	C21	1.723758
O3	C9	1.420546
O3	C8	1.390718
O4	C10	1.413118
O4	C8	1.396090
N5	C12	1.434939
N5	C20	1.342128
N5	N6	1.335997
N6	C22	1.309486
N7	C22	1.350961
N7	C20	1.307889
C8	C12	1.533853
C8	C13	1.529124
C9	C10	1.529040
C9	C11	1.521411
C9	H23	1.094193
C10	H25	1.096388
C10	H24	1.090390
C11	C14	1.527365
C11	H27	1.093957
C11	H26	1.092937
C12	H29	1.091383
C12	H28	1.087839
C13	C15	1.394388
C13	C16	1.391708
C14	C17	1.523759
C14	H31	1.095356
C14	H30	1.091909
C15	C18	1.387535
C16	C19	1.383789
C16	H32	1.081128
C17	H35	1.090888
C17	H33	1.090717
C17	H34	1.089963
C18	C21	1.383217
C18	H36	1.080641
C19	C21	1.383693
C19	H37	1.080709
C20	H38	1.078485
C22	H39	1.078608

Total SCF energy

	Value	Units
Total Energy	-1817.01679660	Eh
Nuclear Repulsion	2166.70691106	Eh
Electronic Energy	-3983.72370767	Eh
One Electron Energy	-6798.65723956	Eh
Two Electron Energy	2814.93353189	Eh
Potential Energy	-3628.93173944	Eh
Kinetic Energy	1811.91494284	Eh
Virial Ratio	2.00281572
Dispersion correction	-0.022257701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.02208	36.57981	0.55773
y	-12.52004	11.89872	-0.62131
z	13.25120	-12.19050	1.06070
μ [Debye]			3.43114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0167966	Eh
Final Single Point Energy	-1817.0390543
Nuclear Repulsion	2166.70691106	Eh
Dispersion correction	-0.022257701	Eh

Report data

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